MMsINC Database Search


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MMsINC code: MMs03070247

Type: Ionized
Formula: C₁₇H₁₃FNO₂-

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cccc2C)c1CC(=O)[O-]

InChI:

InChI=1/C17H14FNO2/c1-10-3-2-4-13-14(9-15(20)21)17(19-16(10)13)11-5-7-12(18)8-6-11/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7276 kcal/mol

Physical Properties
Molecular Weight: 282.294 g/mol	logS: -4.81673	SlogP: 2.57479	Reactive groups: 0

Topological Properties
Globularity: 0.0659266	Sterimol/B1: 2.00061	Sterimol/B2: 2.68518	Sterimol/B3: 3.56544
Sterimol/B4: 8.71295	Sterimol/L: 14.0381

Surface and Volume Properties
Accessible surface: 491.372	Positive charged surface: 239.422	Negative charged surface: 248.172	Volume: 266.75
Hydrophobic surface: 402.799	Hydrophilic surface: 88.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03070246
PUBCHEM-ZINC03752483